DIPOLE MOMENTS OF LINEAR MOLECULES: A COMPUTATIONAL MOLECULAR SPECTROSCOPY STUDY

Author(s):  
Per Jensen ◽  
Tsuneo Hirano ◽  
Hui Li
Author(s):  
Zhi Liang ◽  
Hai-Lung Tsai

Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of photo-dissociation, photo-ionization and laser induced chemical reactions. The major problems in the study of laser-molecule interactions are to determine the energies and wave functions of molecular vibration states and the molecular transition dipole moments. An efficient method is presented to calculate the intramolecular potential energies and electrical dipole moments of CO2 molecules at the electronic ground state by solving the Kohn-Sham (KS) equation for a total of 101,992 nuclear configurations. The Projector-Augmented Wave (PAW) exchange-correlation potential functionals and Plane Wave (PW) basis functions were used in solving the KS equation. The calculated intra-molecular potential function was then included in the pure vibrational Schro¨dinger equation to determine the vibrational energy eigen values and eigen functions. The vibrational wave functions combined with the calculated dipole moment function were used to determine the transition dipole moments. The calculated results have a good agreement with experimental values. These results can be further used to determinations of molecular spectroscopy and laser absorption coefficients.


1996 ◽  
Vol 74 (10) ◽  
pp. 1815-1823 ◽  
Author(s):  
J.A. González ◽  
J.M. Fernández Martínez ◽  
I. García de la Fuente ◽  
J.C. Cobos

The available data in the literature on vapour–liquid equilibria, excess Gibbs energies, and excess enthalpies for linear ketones + linear mono- or poly-ether mixtures are examined in terms of the DISQUAC group contribution model. Interaction parameters are reported. The quasichemical interchange coefficients are independent of the compounds in the systems; the dispersive interchange coefficients depend on the intramolecular environment of the carbonyl and (or) oxygen groups. Proximity effects, which seem to lead to an important increase of the interaction parameters, are briefly considered in treating systems including 1-methoxy-2-propanone or dimethyl carbonate molecules. DISQUAC consistently describes the experimental data of the mixtures investigated. The rather good representation obtained for vapour–liquid equilibria at high temperatures is noteworthy. A discussion in terms of effective and reduced dipole moments of binary mixtures containing carbonyl and oxygen groups in the same or different molecules is also presented. Key words: liquids, mixtures, thermodynamics, dipole moments, group contributions.


2019 ◽  
Vol 21 (6) ◽  
pp. 3016-3023
Author(s):  
Sébastien Gruet ◽  
Olivier Pirali ◽  
Amanda L. Steber ◽  
Melanie Schnell

A high-resolution molecular spectroscopy study was carried out on the cyclic ether tetrahydropyran (THP), one of the smallest molecules composed of a pyranose ring.


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